TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 4.335 eV |
| ▸ | S2 | — | 0.011 | 4.567 eV |
| ▸ | S3 | — | 0.031 | 4.823 eV |
| ▸ | S4 | — | 0.022 | 4.885 eV |
| ▸ | S5 | — | 0.434 | 5.237 eV |
| ▸ | S6 | — | 1.107 | 5.459 eV |
| ▸ | S7 | — | 0.573 | 5.523 eV |
| ▸ | S8 | — | 0.055 | 5.653 eV |
| ▸ | S9 | — | 0.005 | 5.717 eV |
| ▸ | S10 | — | 0.023 | 5.953 eV |
| ▸ | S11 | — | 0.023 | 6.233 eV |
| ▸ | S12 | — | 0.025 | 6.270 eV |
| ▸ | S13 | — | 0.045 | 6.480 eV |
| ▸ | S14 | — | 0.029 | 6.551 eV |
| ▸ | S15 | — | 0.105 | 6.647 eV |
| ▸ | S16 | — | 0.176 | 6.711 eV |
| ▸ | S17 | — | 0.036 | 6.823 eV |
| ▸ | S18 | — | 0.037 | 6.883 eV |
| ▸ | S19 | — | 0.117 | 6.949 eV |
| ▸ | S20 | — | 0.026 | 6.998 eV |
| ▸ | S21 | — | 0.055 | 7.084 eV |
| ▸ | S22 | — | 0.090 | 7.143 eV |
| ▸ | S23 | — | 0.365 | 7.168 eV |
| ▸ | S24 | — | 0.557 | 7.178 eV |
| ▸ | S25 | — | 0.151 | 7.213 eV |
| ▸ | S26 | — | 0.014 | 7.278 eV |
| ▸ | S27 | — | 0.013 | 7.296 eV |
| ▸ | S28 | — | 0.015 | 7.369 eV |
| ▸ | S29 | — | 0.042 | 7.372 eV |
| ▸ | S30 | — | 0.137 | 7.412 eV |
| ▸ | S31 | — | 0.011 | 7.443 eV |
| ▸ | S32 | — | 0.039 | 7.468 eV |
| ▸ | S33 | — | 0.041 | 7.494 eV |
| ▸ | S34 | — | 0.036 | 7.506 eV |
| ▸ | S35 | — | 0.003 | 7.516 eV |
| ▸ | S36 | — | 0.012 | 7.562 eV |
| ▸ | S37 | — | 0.021 | 7.579 eV |
| ▸ | S38 | — | 0.012 | 7.593 eV |
| ▸ | S39 | — | 0.014 | 7.628 eV |
| ▸ | S40 | — | 0.042 | 7.729 eV |
| ▸ | S41 | — | 0.028 | 7.751 eV |
| ▸ | S42 | — | 0.030 | 7.821 eV |
| ▸ | S43 | — | 0.137 | 7.849 eV |
| ▸ | S44 | — | 0.019 | 7.890 eV |
| ▸ | S45 | — | 0.063 | 7.912 eV |
| ▸ | S46 | — | 0.264 | 7.943 eV |
| ▸ | S47 | — | 0.003 | 7.964 eV |
| ▸ | S48 | — | 0.064 | 7.990 eV |
| ▸ | S49 | — | 0.005 | 8.038 eV |
| ▸ | S50 | — | 0.042 | 8.058 eV |
| ▸ | S51 | — | 0.009 | 8.088 eV |
| ▸ | S52 | — | 0.020 | 8.120 eV |
| ▸ | S53 | — | 0.243 | 8.189 eV |
| ▸ | S54 | — | 0.022 | 8.255 eV |
| ▸ | S55 | — | 0.003 | 8.285 eV |
| ▸ | S56 | — | 0.042 | 8.290 eV |
| ▸ | S57 | — | 0.000 | 8.323 eV |
| ▸ | S58 | — | 0.002 | 8.354 eV |
| ▸ | S59 | — | 0.016 | 8.414 eV |
| ▸ | S60 | — | 0.039 | 8.421 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25050.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:29:04
Added 2026-09-10 20:44:39
Legacy ID None
System
Full Name Methyl triphenylene-1-carboxylate
Short Name CID362115
PubChem CID 362115
Formula C20H14O2
Mass 286.3 u
Point Group C1
Orientation xy
Aliases
1-Triphenylenecarboxylic acid methyl ester
1-Triphenylenecarboxylic acid, methyl ester
Methyl 1-triphenylenecarboxylate
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1519 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix